(3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) formate

C10H14O4 — CID 138600742

IUPAC(3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) formate
SMILESCC1CC2C(C)C(=O)OC2C1OC=O
InChIInChI=1S/C10H14O4/c1-5-3-7-6(2)10(12)14-9(7)8(5)13-4-11/h4-9H,3H2,1-2H3
InChIKeyXLFUNNSQXDBLLL-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.75
Rot. Bonds2

About (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) formate

(3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) formate (PubChem CID 138600742) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) formate.

Molecular Properties

Compound Name(3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) formate
PubChem CID138600742
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) formate
SMILESCC1CC2C(C)C(=O)OC2C1OC=O
InChIInChI=1S/C10H14O4/c1-5-3-7-6(2)10(12)14-9(7)8(5)13-4-11/h4-9H,3H2,1-2H3
InChIKeyXLFUNNSQXDBLLL-UHFFFAOYSA-N
XLogP0.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) formate?
The IUPAC name of (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) formate (CID 138600742) is (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) formate.
What is the SMILES notation for (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) formate?
The canonical SMILES for (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) formate is CC1CC2C(C)C(=O)OC2C1OC=O.
What is the InChIKey of (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) formate?
The InChIKey is XLFUNNSQXDBLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-3-7-6(2)10(12)14-9(7)8(5)13-4-11/h4-9H,3H2,1-2H3.
What are the key properties of (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) formate?
(3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) formate has a molecular weight of 198.22 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) formate is sourced from PubChem (CID 138600742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).